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MMsINC code: MMs02543860

Type: Neutral
Formula: C₁₅H₁₈N₂O₄

SMILES:

O(C(C)(C)C)C(=O)NC(C(O)=O)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C15H18N2O4/c1-15(2,3)21-14(20)17-12(13(18)19)10-8-16-11-7-5-4-6-9(10)11/h4-8,12,16H,1-3H3,(H,17,20)(H,18,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4773 kcal/mol

Physical Properties
Molecular Weight: 290.319 g/mol	logS: -2.8752	SlogP: 2.9138	Reactive groups: 0

Topological Properties
Globularity: 0.0963713	Sterimol/B1: 3.14194	Sterimol/B2: 3.75584	Sterimol/B3: 4.26312
Sterimol/B4: 5.27991	Sterimol/L: 15.9029

Surface and Volume Properties
Accessible surface: 531.104	Positive charged surface: 319.729	Negative charged surface: 206.69	Volume: 275.75
Hydrophobic surface: 318.128	Hydrophilic surface: 212.976

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02543861
OAKWOOD-ZINC02509850